Computational Studies of Auto-Active van der Waals Interaction Molecules on Ultra-Thin Black-Phosphorus Film

Using the van der Waals density functional theory, we studied the binding peculiarities of favipiravir (FP) and ebselen (EB) molecules on a monolayer of black phosphorene (BP). We systematically examined the interaction characteristics and thermodynamic properties in a vacuum and a continuum, solven...

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Detalles Bibliográficos
Autores principales: Laref, Slimane, Wang, Bin, Gao, Xin, Gojobori, Takashi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9864666/
https://www.ncbi.nlm.nih.gov/pubmed/36677738
http://dx.doi.org/10.3390/molecules28020681

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